
MDAnalysis
The industry-standard Python library for high-performance molecular dynamics trajectory analysis.
OQMD is a database of DFT calculated thermodynamic and structural properties of materials.

The Open Quantum Materials Database (OQMD) is a comprehensive database containing the thermodynamic and structural properties of over 1.4 million materials, calculated using Density Functional Theory (DFT). Developed at Northwestern University, it serves as a valuable resource for researchers and scientists in materials science, chemistry, and physics. OQMD allows users to search for materials based on composition, query specific properties, create phase diagrams, and visualize crystal structures. The database is designed to facilitate the discovery of new materials and the understanding of existing ones, enabling accelerated materials design and development. The OQMD is licensed under CC-BY 4.0, promoting open access and collaboration within the scientific community. It provides both a web interface and a RESTful API for accessing the data.
The Open Quantum Materials Database (OQMD) is a comprehensive database containing the thermodynamic and structural properties of over 1.
Explore all tools that specialize in search for materials by composition. This domain focus ensures OQMD delivers optimized results for this specific requirement.
Explore all tools that specialize in query materials data based on properties. This domain focus ensures OQMD delivers optimized results for this specific requirement.
Explore all tools that specialize in create phase diagrams. This domain focus ensures OQMD delivers optimized results for this specific requirement.
Explore all tools that specialize in determine ground state compositions. This domain focus ensures OQMD delivers optimized results for this specific requirement.
Explore all tools that specialize in visualize crystal structures. This domain focus ensures OQMD delivers optimized results for this specific requirement.
Explore all tools that specialize in access data via restful api (optimade). This domain focus ensures OQMD delivers optimized results for this specific requirement.
Allows users to create phase diagrams based on thermodynamic data calculated from DFT. It uses Gibbs energy minimization to determine stable phases at different temperatures and compositions.
Predicts the ground state composition of materials using the Gibbs-Duhem theorem and convex hull construction based on DFT-calculated energies.
Provides interactive 3D visualization of crystal structures, allowing users to examine atomic arrangements and bonding environments.
Offers a standard API for accessing OQMD data, enabling programmatic integration with other software and workflows.
Provides access to electronic Density of States data for materials in the database, computed via DFT calculations.
Visit the OQMD website at http://oqmd.org.
Explore the 'Home' page to understand the database's capabilities.
Use the 'Materials Search' to find materials by name or composition.
Utilize the 'Compositions Query' to search for materials based on specific elements.
Access 'Materials Analysis' to view detailed properties of a selected material.
Create phase diagrams using the 'Phase Diagrams' tool.
Visualize crystal structures using the built-in visualization tool.
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"OQMD is a valuable resource for materials scientists, providing a large database of DFT-calculated properties. It's used for materials discovery and design."
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